[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C25H31N5O3S — CID 66557484

IUPAC[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H31N5O3S/c1-4-28-10-12-29(13-11-28)25(31)24-23-22(15-21(27-24)19-7-5-17(2)6-8-19)30(18(3)26-23)20-9-14-34(32,33)16-20/h5-8,15,20H,4,9-14,16H2,1-3H3
InChIKeyNKVVZILBAQEFES-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.85
Rot. Bonds4

About [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 66557484) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID66557484
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H31N5O3S/c1-4-28-10-12-29(13-11-28)25(31)24-23-22(15-21(27-24)19-7-5-17(2)6-8-19)30(18(3)26-23)20-9-14-34(32,33)16-20/h5-8,15,20H,4,9-14,16H2,1-3H3
InChIKeyNKVVZILBAQEFES-UHFFFAOYSA-N
XLogP2.85
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 66557475
N-(3,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 56727663
1-(1,1-dioxothiolan-3-yl)-6-(4-fluorophenyl)-2-methyl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 66557550
1-(1,1-dioxothiolan-3-yl)-2-methyl-N-(oxolan-2-ylmethyl)-6-phenylimidazo[4,5-c]pyridine-4-carboxamide
CID 66557476
1-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-2-methyl-6-phenylimidazo[4,5-c]pyridine-4-carboxamide
CID 56726194
sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate
CID 56726083
1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-yl-N-(thiophen-2-ylmethyl)imidazo[4,5-c]pyridine-4-carboxamide
CID 66557557
[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367326
N-[(4-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-6-(furan-2-yl)-2-methylimidazo[4,5-c]pyridine-4-carboxamide
CID 66557570
1-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-phenylpropyl)-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725632
1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725618
1-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725606

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 66557484) is [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NKVVZILBAQEFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-28-10-12-29(13-11-28)25(31)24-23-22(15-21(27-24)19-7-5-17(2)6-8-19)30(18(3)26-23)20-9-14-34(32,33)16-20/h5-8,15,20H,4,9-14,16H2,1-3H3.
What are the key properties of [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 481.62 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothiolan-3-yl)-2-methyl-6-(4-methylphenyl)imidazo[4,5-c]pyridin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 66557484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).